1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea

C16H21N5O2 — CID 84586449

IUPAC1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea
SMILESCCOc1ccc(NC(=O)NCc2nncn2C2CC2)cc1C
InChIInChI=1S/C16H21N5O2/c1-3-23-14-7-4-12(8-11(14)2)19-16(22)17-9-15-20-18-10-21(15)13-5-6-13/h4,7-8,10,13H,3,5-6,9H2,1-2H3,(H2,17,19,22)
InChIKeyGMLVGFPENZADCX-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.64
Rot. Bonds6

About 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea

1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea (PubChem CID 84586449) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea
PubChem CID84586449
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea
SMILESCCOc1ccc(NC(=O)NCc2nncn2C2CC2)cc1C
InChIInChI=1S/C16H21N5O2/c1-3-23-14-7-4-12(8-11(14)2)19-16(22)17-9-15-20-18-10-21(15)13-5-6-13/h4,7-8,10,13H,3,5-6,9H2,1-2H3,(H2,17,19,22)
InChIKeyGMLVGFPENZADCX-UHFFFAOYSA-N
XLogP2.64
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(3-methyl-4-propan-2-yloxyphenyl)urea
CID 71857838
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-pentylphenyl)urea
CID 71857916
1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea
CID 72855930
1-(4-ethoxy-3-methylphenyl)-3-propan-2-ylurea
CID 47417327
1-(4-ethoxy-3-methylphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120649
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822
1-(3,4-dimethylphenyl)-3-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565961
N-(4-ethoxy-3-methylphenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111537291
1-(3-chloro-4-ethoxyphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 87009930
N-(4-ethoxy-3-methylphenyl)-3-(propanoylamino)piperidine-1-carboxamide
CID 56822388

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea?
The IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea (CID 84586449) is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea.
What is the SMILES notation for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea?
The canonical SMILES for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea is CCOc1ccc(NC(=O)NCc2nncn2C2CC2)cc1C.
What is the InChIKey of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea?
The InChIKey is GMLVGFPENZADCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-23-14-7-4-12(8-11(14)2)19-16(22)17-9-15-20-18-10-21(15)13-5-6-13/h4,7-8,10,13H,3,5-6,9H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea?
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea has a molecular weight of 315.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-ethoxy-3-methylphenyl)urea is sourced from PubChem (CID 84586449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).